Structure of PDB 4bo8 Chain D Binding Site BS01

Receptor Information
>4bo8 Chain D (length=245) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKI
AETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIRMK
DDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQT
NYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREA
LLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID34X
InChIInChI=1S/C16H14FN5O/c17-12-8-4-5-9-13(12)20-16(23)21-22-10-14(19-15(22)18)11-6-2-1-3-7-11/h1-10H,(H2,18,19)(H2,20,21,23)
InChIKeyFMZIYXRGFBYERG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F
ACDLabs 12.01O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F
CACTVS 3.385Nc1nc(cn1NC(=O)Nc2ccccc2F)c3ccccc3
FormulaC16 H14 F N5 O
Name1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA
ChEMBLCHEMBL3989093
DrugBank
ZINCZINC000009338279
PDB chain4bo8 Chain C Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo8 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V110 N111 A156 A159 G160
Binding residue
(residue number reindexed from 1)		V108 N109 A154 A157 G158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G21 S139 Y152 K156
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bo8, PDBe:4bo8, PDBj:4bo8
PDBsum4bo8
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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